Vibrational Frequencies calculated at B2PLYP/6-31G**
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
2719 |
2719 |
89.41 |
147.44 |
0.33 |
0.50 |
| 2 |
A' |
1906 |
1906 |
59.46 |
13.44 |
0.41 |
0.59 |
| 3 |
A' |
1140 |
1140 |
33.94 |
14.31 |
0.74 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 2882.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2882.3 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.139 |
|
|
|
| 2 |
H |
0.116 |
|
|
|
| 3 |
O |
-0.255 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.883 |
1.295 |
0.000 |
1.567 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-11.182 |
-0.963 |
-0.001 |
| y |
-0.963 |
-11.353 |
-0.002 |
| z |
-0.001 |
-0.002 |
-10.657 |
|
| Traceless |
| | x | y | z |
| x |
-0.177 |
-0.963 |
-0.001 |
| y |
-0.963 |
-0.434 |
-0.002 |
| z |
-0.001 |
-0.002 |
0.611 |
|
| Polar |
| 3z2-r2 | 1.222 |
| x2-y2 | 0.172 |
| xy | -0.963 |
| xz | -0.001 |
| yz | -0.002 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.669 |
-0.374 |
0.000 |
| y |
-0.374 |
2.543 |
0.000 |
| z |
0.000 |
0.000 |
1.102 |
<r2> (average value of r
2) Å
2
| <r2> |
14.151 |
| (<r2>)1/2 |
3.762 |